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CAS 113-79-1 Argipressine molecular structure lightbox
CAS RN: 113-79-1

Argipressine

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  • Product code: starshine_CAS113-79-1
  • Purity/Analytical Methods: >99.0%
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113-79-1 / (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Arg-vasopressin | RefChem:1077179 | [Arg8]-Vasopressin

Standard CAS: 113-79-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113-79-1
Multi CAS
Yes
Molecular Formula
C46H65N15O12S2
Molecular Weight
1084.200000
Exact Mass
1083.437855
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
InChI
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
KBZOIRJILGZLEJ-LGYYRGKSSA-N
Synonyms
Arg-vasopressin RefChem:1077179 [Arg8]-Vasopressin C46H65N15O12S2 AVP

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
19
H-bond acceptors
16
H-bond donors
14
Molar refractivity
275.52
TPSA
463.93

LogP / Solubility

WLOGP
-5.4
MLOGP
-4.65
XLogP3
-4.8
Consensus LogP
-4.95
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P271, P304+P340, and P317

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